Abstract
This paper addressed that graphene is a regular monolayer of carbon atoms settled in a 2 D-hexagonal lattice; which is listed among the strongest material ever measured with strength exceeding more than hundred times of steel. However, the strength of graphene is critically influenced by temperature, geometric & vacancy defects (VD). Defects are at all believed to worsen the mechanical toughness and reduce the strength of graphene sheet. They are revealed that stiffness and strength are the key factors in determining solidity and life span of any technological devices. Molecular dynamics-based atomistic modeling was performed to predict and quantify the effect of non-bonded interactions on the failure morphology of vacancy affected sheets of graphene. The defective sheet of graphene containing vacancy defect was simulated in conjunction with the non-bonded interactions experienced due to the presence of a pristine sheet of graphene.
Highlights
This paper addressed that graphene is a regular properties, and electrical conductivities [2,3,4]
It is observed that the failure morphology of graphene sheet inferred from the snapshots provided in Fig.4 is almost independent of the non-bonded interactions
This study revealed that fracture stress in zig zag direction with different single, double, and multiple vacancy defects are much better in Pristine single graphene than bilayer di-vacancy, single bilayer vacancy and multi-vacancy defect in bilayer single graphene defects are shown in this bar graph below Fig
Summary
Modeling and Methodology a) Molecular Dynamics based Simulation Molecular dynamics-based simulations were performed to study the effect of non-bonded interactions on the mechanical behavior and failure morphology of defective graphene sheet. The success of any molecular dynamics-based simulations entirely depends on the interatomic potentials chosen for simulating the atomic interactions. A Significant amount of advancement in conjunction with computational techniques has already been made by the researchers in developing potentials for capturing the realistic properties for the range of materials. AIBO (adaptive intermolecular reactive bond order) potential was used to compute the interatomic forces between carbon atoms in graphene. AIREBO potential consists of a summation of pair potential REBO (Eij REBO), non-bonded Lennard Jones potential (EijLJ) and torsional component between carbon atoms (Eijktors), described with the help of mathematical expressions in equation (1)
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